[QE-users] MPI in qe-6.5

[Ian Shuttleworth]

I've attached "test.in" the input file - the pseudos just come directly
from the QE web-site

With thanks

Ian

On Fri, Dec 20, 2019 at 3:47 PM Pietro Delugas <pdelugas at sissa.it> wrote:

> Dear Ian
>
> I just compiled pw with gcc-4.8.5 and openmpi 1.10.7 and the test-suite
> tests are passing, so either it is a problem in someway related to your
> input, to some issue related to the way you compiled the program or to some
> feature of you system other than the compiler and the mpi library.
>
> kind regards - Pietro
>
> Could you send you input
> On 20/12/19 16:23, Ian Shuttleworth wrote:
>
> Dear all
>
> I encounter MPI communication errors when running 6.5 compiled
> both with gcc-4.8.5 and openMPI 1.10.7, and also - on another HPC -
> compiled with gcc 6.4.0 and open  OpenMPI 2.1.2.
>
>
> The code starts correctly with statements:
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>      Parallel version (MPI), running on    16 processors
>
>
>
> The execution stops with the statement:
>
>      Starting wfcs are  192 randomized atomic wfcs
>
>
>
>
> and the following error messages then appear:
>
> [node44:20988] *** An error occurred in MPI_Comm_free
> [node44:20988] *** reported by process [140653000785921,140724603453442]
> [node44:20988] *** on communicator MPI_COMM_WORLD
> [node44:20988] *** MPI_ERR_COMM: invalid communicator
> [node44:20988] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
> will now abort,
> [node44:20988] ***    and potentially your MPI job)
>
>
>
> Compiling 6.4.1 using exactly the same gcc/openmpi's doesn't produce the
> same problem, and the execution in fact completes without error. So my
> question is: what differences are there in the MPI between 6.5 and 6.4.1,
> and are there any 'tweaks' that could be applied to the compile script to
> remove the problems I'm seeing with 6.5?
>
> With thanks
>
> Ian Shuttleworth
> (Nottingham Trent University)
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191220/15797ffb/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: test.in
Type: application/octet-stream
Size: 1507 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191220/15797ffb/attachment.obj>